{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 672408
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C22H22FN5O/c1-15-6-4-9-20(10-15)28-13-18(12-27(3)14-21-16(2)25-29-26-21)22(24-28)17-7-5-8-19(23)11-17/h4-11,13H,12,14H2,1-3H3
• InChIKey: IHKYGDRSXSYNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1579204
• LogD (pH = 7.4): 4.162096
• Log P: 4.215821
• 摩尔折射率: 112.0367 cm^3
• 极化性: 43.283447 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.49
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6